1-Allyl-3,5-dimethoxybenzene
COc1cc(cc(c1)OC)CC=C
InChI=1S/C11H14O2/c1-4-5-9-6-10(12-2)8-11(7-9)13-3/h4,6-8H,1,5H2,2-3H3
NOYCNNBWHOVQFR-UHFFFAOYSA-N
CSID:457658, http://www.chemspider.com/Chemical-Structure.457658.html (accessed 15:23, Nov 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.71 (Adapted Stein & Brown method) Melting Pt (deg C): 32.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0254 (Modified Grain method) Subcooled liquid VP: 0.0299 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 52.43 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.136E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -2.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9812 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6142 (weeks-months) Biowin4 (Primary Survey Model) : 3.6763 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5607 Biowin6 (MITI Non-Linear Model): 0.5953 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4043 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.99 Pa (0.0299 mm Hg) Log Koa (Koawin est ): 6.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.53E-007 Octanol/air (Koa) model: 7.8E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.72E-005 Mackay model : 6.02E-005 Octanol/air (Koa) model: 6.24E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.8932 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 4.37E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 483.9 Log Koc: 2.685 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.032 (BCF = 107.6) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 2.73E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 29.99 hours (1.25 days) Half-Life from Model Lake : 439.1 hours (18.3 days) Removal In Wastewater Treatment: Total removal: 15.40 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.93 percent Total to Air: 1.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0563 1.07 1000 Water 16.4 900 1000 Soil 82.2 1.8e+003 1000 Sediment 1.34 8.1e+003 0 Persistence Time: 1.02e+003 hr
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